EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1IZ2U11X1E
EPA CompTox	DTXSID001316165

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1IZ2U11X1E

EPA CompTox

DTXSID001316165


InChI Key	STDUJGRYOCDXBT-VGFSZAGXSA-N
Smiles	O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3

InChI Key

STDUJGRYOCDXBT-VGFSZAGXSA-N

Smiles

O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3

Property Name	Value
Molecular Formula	C48H92O4
Molecular Weight	732.7
AlogP	16.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	44.0
Polar Surface Area	52.6
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C48H92O4

Molecular Weight

732.7

AlogP

16.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

44.0

Polar Surface Area

52.6

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	45322-31-4
NORMAN SUSDAT
FDA SRS	1IZ2U11X1E
PubChem	6365474

Resources

Reference

CAS NUMBER

45322-31-4

NORMAN SUSDAT

FDA SRS

1IZ2U11X1E

PubChem

6365474

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIDOCOSYL FUMARATE

Structure

Physicochemical Descriptors

Cross References